Molecule card · MolClass #34118
85270453
85270453: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 85270453Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 34118
- InChIKey
- JGBFAQJUCVFXCX-UHFFFAOYSA-N
- Canonical SMILES
- O=C(COC(=O)CN2C=Nc1ccccc1C2(=O))NNC(=O)c3ccc(cc3)Br
- Standard InChI
- InChI=1S/C19H15BrN4O5/c20-13-7-5-12(6-8-13)18(27)23-22-16(25)10-29-17(26)9-24-11-21-15-4-2-1-3-14(15)19(24)28/h1-8,11H,9-10H2,(H,22,25)(H,23,27)
- Stored Murcko scaffold
- N1=CN([CH]c2ccccc12)C[CH]OC[CH]NN[CH]c3ccccc3
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 9
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 2
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 9
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 117.17 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 459.25 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 2.107
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 85270453